Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy

Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

(2020) Andrea Kreppel et al.   Journal of Chemical Theory and Computation

A range-separated generalized Kohn–Sham method including a long-range nonlocal random phase approximation correlation potential

(2020) Daniel Graf et al.   JOURNAL OF CHEMICAL PHYSICS

Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals

(2019) Travis H. Thompson et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

(2019) Daniel Graf et al.   Journal of Chemical Theory and Computation

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

(2018) Matthias Beuerle et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method

(2018) Daniel Graf et al.   Journal of Chemical Theory and Computation

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric

(2017) Arne Luenser et al.   Journal of Chemical Theory and Computation

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods

(2017) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation

(2016) Henry F. Schurkus et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights

(2015) Bastien Mussard et al.   JOURNAL OF CHEMICAL PHYSICS

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations

(2015) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

(2014) Merzuk Kaltak et al.   Journal of Chemical Theory and Computation

Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3

(2014) Rebecca Sure et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

(2014) Merzuk Kaltak et al.   PHYSICAL REVIEW B

Benchmark tests and spin adaptation for the particle-particle random phase approximation

(2013) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

(2013) Jörg Kussmann et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling self-consistent field methods for large molecules

(2013) Jörg Kussmann et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Framework Solids Based on Copper(II) Halides (Cl/Br) and Methylene-Bridged Bis(1-hydroxybenzotriazole): Synthesis, Crystal Structures, Magneto-Structural Correlation, and Density Functional Theory (DFT) Studies

(2012) Ashok Sasmal et al.   INORGANIC CHEMISTRY

Basis set convergence of molecular correlation energy differences within the random phase approximation

(2012) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

(2010) Wuming Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals including random phase approximation correlation and second-order screened exchange

(2010) Joachim Paier et al.   JOURNAL OF CHEMICAL PHYSICS

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

Random phase approximation correlation energies with exact Kohn–Sham exchange

(2010) Andreas Heßelmann et al.   MOLECULAR PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS